[Pw_forum] Question on how PWscf handles fractional electrons of pseudohydrogens

J. J. Ramsey jjr19 at uakron.edu
Mon Dec 15 22:32:05 CET 2008

Simple question, I guess ...

If I have a system containing pseudohydrogens each with 1.25 valence electrons, will PWscf set the calculations up so that each pseudohydrogen contributes two Kohn-Sham orbitals, one with occupancy 1 and the other with occupation 0.25?


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